CID 58471883

C47H41IrN4OS — CID 58471883

IUPAC—
SMILESCC(C)c1cccc(C(C)C)c1-n1ccnc1-c1[c-]cccc1.CC1(C)c2cccc3c2N([CH-]N3c2cccs2)c2[c-]cc3c(oc4ccccc43)c21.[Ir+3]
InChIInChI=1S/C26H18N2OS.C21H23N2.Ir/c1-26(2)18-8-5-9-20-24(18)28(15-27(20)22-11-6-14-30-22)19-13-12-17-16-7-3-4-10-21(16)29-25(17)23(19)26;1-15(2)18-11-8-12-19(16(3)4)20(18)23-14-13-22-21(23)17-9-6-5-7-10-17;/h3-12,14-15H,1-2H3;5-9,11-16H,1-4H3;/q-2;-1;+3
InChIKeyLAQIRGAKFOTMAM-UHFFFAOYSA-N
MW902.16 g/mol
LogP13.08
Rot. Bonds5

About CID 58471883

CID 58471883 (PubChem CID 58471883) has the molecular formula C47H41IrN4OS and a molecular weight of 902.16 g/mol.

Molecular Properties

Compound NameCID 58471883
PubChem CID58471883
Molecular FormulaC47H41IrN4OS
Molecular Weight902.16 g/mol
Exact Mass902.26
IUPAC Name—
SMILESCC(C)c1cccc(C(C)C)c1-n1ccnc1-c1[c-]cccc1.CC1(C)c2cccc3c2N([CH-]N3c2cccs2)c2[c-]cc3c(oc4ccccc43)c21.[Ir+3]
InChIInChI=1S/C26H18N2OS.C21H23N2.Ir/c1-26(2)18-8-5-9-20-24(18)28(15-27(20)22-11-6-14-30-22)19-13-12-17-16-7-3-4-10-21(16)29-25(17)23(19)26;1-15(2)18-11-8-12-19(16(3)4)20(18)23-14-13-22-21(23)17-9-6-5-7-10-17;/h3-12,14-15H,1-2H3;5-9,11-16H,1-4H3;/q-2;-1;+3
InChIKeyLAQIRGAKFOTMAM-UHFFFAOYSA-N
XLogP13.08
TPSA37.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500902.16
LogP ≤ 513.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 58471883?
The IUPAC name of CID 58471883 (CID 58471883) is not available.
What is the SMILES notation for CID 58471883?
The canonical SMILES for CID 58471883 is CC(C)c1cccc(C(C)C)c1-n1ccnc1-c1[c-]cccc1.CC1(C)c2cccc3c2N([CH-]N3c2cccs2)c2[c-]cc3c(oc4ccccc43)c21.[Ir+3].
What is the InChIKey of CID 58471883?
The InChIKey is LAQIRGAKFOTMAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18N2OS.C21H23N2.Ir/c1-26(2)18-8-5-9-20-24(18)28(15-27(20)22-11-6-14-30-22)19-13-12-17-16-7-3-4-10-21(16)29-25(17)23(19)26;1-15(2)18-11-8-12-19(16(3)4)20(18)23-14-13-22-21(23)17-9-6-5-7-10-17;/h3-12,14-15H,1-2H3;5-9,11-16H,1-4H3;/q-2;-1;+3.
What are the key properties of CID 58471883?
CID 58471883 has a molecular weight of 902.16 g/mol, XLogP of 13.08, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58471883 is sourced from PubChem (CID 58471883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).